LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
  using 1 OpenMP thread(s) per MPI task
variable	sname index h2

units 		electron
newton		on
boundary        p p p

atom_style	electron

read_data  	data.${sname}
read_data  	data.h2
Reading data file ...
  orthogonal box = (0 0 0) to (12.895936 12.895936 12.895936)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  128 atoms
  read_data CPU = 0.001 seconds

pair_style      eff/cut 6.447968 pressure/evirials
pair_coeff 	* *

comm_modify	vel yes

min_style	cg
min_modify	line quadratic
minimize 	0 1.0e-6 1000 2000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:
- EFF package: doi:10.1002/jcc.21637
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.447968
  ghost atom cutoff = 8.447968
  binsize = 4.223984, bins = 4 4 4
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair eff/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   0             -25.681592      0             -25.681592      4.1596728e+10
        43   0             -29.402735      0             -29.402735      5.8094784e+10
Loop time of 0.00763171 on 4 procs for 43 steps with 128 atoms

97.4% CPU use with 4 MPI tasks x 1 OpenMP threads

Minimization stats:
  Stopping criterion = force tolerance
  Energy initial, next-to-last, final = 
     -25.6815917951629  -29.4027346945036  -29.4027347455099
  Force two-norm initial, final = 0.90233034 1.9851971e-07
  Force max component initial, final = 0.10428109 2.0171202e-08
  Final line search alpha, max atom move = 1 2.0171202e-08
  Iterations, force evaluations = 43 49

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.0027162  | 0.0036134  | 0.0039713  |   0.9 | 47.35
Neigh   | 4.3664e-05 | 4.9777e-05 | 5.6567e-05 |   0.0 |  0.65
Comm    | 0.0030668  | 0.0034209  | 0.004339   |   0.9 | 44.82
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.0005477  |            |       |  7.18

Nlocal:             32 ave          32 max          32 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:            928 ave         928 max         928 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:           2416 ave        2579 max        2253 min
Histogram: 2 0 0 0 0 0 0 0 0 2

Total # of neighbors = 9664
Ave neighs/atom = 75.5
Neighbor list builds = 1
Dangerous builds = 0

region 		part block INF 2.0 INF 2.0 INF 5.0 units box
group		sub id < 32
31 atoms in group sub

compute		effTemp all temp/eff
compute         effPress all pressure effTemp
compute 	regionT sub temp/region/eff part

compute		peratom all stress/atom NULL
compute		p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
variable	press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

thermo		100
thermo_style	custom step etotal pe ke temp press v_press c_regionT
thermo_modify	temp effTemp press effPress

#velocity all create 300.0 4928459 rot yes dist gaussian

fix 		3 all temp/rescale/eff 10 0.0 300.0 0.02 1.0
fix		1 all nve/eff

run		10000
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 4.723 | 4.723 | 4.723 Mbytes
   Step         TotEng         PotEng         KinEng          Temp          Press         v_press       c_regionT   
        43  -29.402735     -29.402735      0              0              5.8094784e+10  5.8094784e+10  0            
       100  -29.402222     -29.402734      0.00051174152  1.71           5.811788e+10   5.8115522e+10  0.84298014   
       200  -29.401297     -29.402706      0.0014095337   4.71           5.8200069e+10  5.8193571e+10  2.2642129    
       300  -29.400299     -29.402606      0.0023073258   7.71           5.8313355e+10  5.8302716e+10  3.5188104    
       400  -29.399185     -29.40239       0.003205118    10.71          5.8450303e+10  5.8435537e+10  4.4975076    
       500  -29.397917     -29.40202       0.0041029101   13.71          5.8606915e+10  5.8588085e+10  5.0938111    
       600  -29.396468     -29.401468      0.0050007023   16.71          5.8780191e+10  5.8757458e+10  5.214099     
       700  -29.394823     -29.400721      0.0058984944   19.71          5.8967293e+10  5.8940983e+10  4.7987742    
       800  -29.392986     -29.399782      0.0067962866   22.71          5.9165038e+10  5.9135736e+10  3.8586623    
       900  -29.390985     -29.398679      0.0076940787   25.71          5.936952e+10   5.9338162e+10  2.5267164    
      1000  -29.388873     -29.397465      0.0085918709   28.71          5.9575808e+10  5.9543743e+10  1.1129096    
      1100  -29.386732     -29.396221      0.009489663    31.71          5.9777799e+10  5.9746754e+10  0.12904766   
      1200  -29.38466      -29.395047      0.010387455    34.71          5.9968346e+10  5.9940231e+10  0.23254239   
      1300  -29.382761     -29.394047      0.011285247    37.71          6.0139768e+10  6.0116306e+10  2.0555958    
      1400  -29.381123     -29.393306      0.012183039    40.71          6.0284712e+10  6.0267009e+10  5.9623931    
      1500  -29.379789     -29.39287       0.013080832    43.71          6.0397168e+10  6.0385416e+10  11.867131    
      1600  -29.378749     -29.392728      0.013978624    46.71          6.0473266e+10  6.0466731e+10  19.241519    
      1700  -29.377937     -29.392813      0.014876416    49.71          6.051158e+10   6.0508871e+10  27.309028    
      1800  -29.377239     -29.393013      0.015774208    52.71          6.0512895e+10  6.0512343e+10  35.292057    
      1900  -29.376517     -29.393189      0.016672       55.71          6.0479626e+10  6.0479611e+10  42.576307    
      2000  -29.375623     -29.393193      0.017569792    58.71          6.0415141e+10  6.0414287e+10  48.751559    
      2100  -29.374415     -29.392882      0.018467585    61.71          6.0323201e+10  6.0320436e+10  53.567423    
      2200  -29.372763     -29.392128      0.019365377    64.71          6.0207563e+10  6.0202104e+10  56.859803    
      2300  -29.370562     -29.390825      0.020263169    67.71          6.0071772e+10  6.0063077e+10  58.484447    
      2400  -29.367733     -29.388894      0.021160961    70.71          5.9919081e+10  5.9906793e+10  58.272649    
      2500  -29.36423      -29.386289      0.022058753    73.71          5.9752468e+10  5.9736389e+10  56.015194    
      2600  -29.360049     -29.383005      0.022956545    76.71          5.9574736e+10  5.9554816e+10  51.483979    
      2700  -29.355237     -29.379092      0.023854337    79.71          5.9388664e+10  5.9365044e+10  44.512157    
      2800  -29.349911     -29.374664      0.02475213     82.71          5.9197231e+10  5.9170319e+10  35.165882    
      2900  -29.344268     -29.369918      0.025649922    85.71          5.9003898e+10  5.8974484e+10  24.034217    
      3000  -29.338593     -29.365141      0.026547714    88.71          5.8812903e+10  5.8782274e+10  12.596437    
      3100  -29.333256     -29.360702      0.027445506    91.71          5.8629493e+10  5.8599437e+10  3.4545231    
      3200  -29.328661     -29.357004      0.028343298    94.71          5.8459894e+10  5.8432478e+10  0.016534267  
      3300  -29.325167     -29.354408      0.02924109     97.71          5.8310843e+10  5.828792e+10   5.3243002    
      3400  -29.322991     -29.35313       0.030138882    100.71         5.8188646e+10  5.8171288e+10  20.462635    
      3500  -29.322131     -29.353168      0.031036675    103.71         5.8098076e+10  5.8086277e+10  43.783703    
      3600  -29.322365     -29.3543        0.031934467    106.71         5.8041579e+10  5.8034437e+10  71.730426    
      3700  -29.323314     -29.356147      0.032832259    109.71         5.8019147e+10  5.8015336e+10  100.55288    
      3800  -29.32453      -29.35826       0.033730051    112.71         5.8028749e+10  5.8026989e+10  127.58755    
      3900  -29.325571     -29.360199      0.034627843    115.71         5.8067003e+10  5.8066317e+10  151.55747    
      4000  -29.326051     -29.361577      0.035525635    118.71         5.8129753e+10  5.8129529e+10  172.22883    
      4100  -29.325653     -29.362076      0.036423427    121.71         5.8212438e+10  5.8212365e+10  189.92431    
      4200  -29.324129     -29.36145       0.03732122     124.71         5.8310227e+10  5.8310175e+10  205.15122    
      4300  -29.321298     -29.359517      0.038219012    127.71         5.8417974e+10  5.8417851e+10  218.38021    
      4400  -29.317038     -29.356155      0.039116804    130.71         5.853006e+10   5.8529625e+10  229.92521    
      4500  -29.311285     -29.3513        0.040014596    133.71         5.8640135e+10  5.8638756e+10  239.8628     
      4600  -29.304036     -29.344948      0.040912388    136.71         5.8740796e+10  5.8737084e+10  247.94642    
      4700  -29.295358     -29.337168      0.04181018     139.71         5.8823225e+10  5.8814498e+10  253.48762    
      4800  -29.285407     -29.328115      0.042707973    142.71         5.8876834e+10  5.8858342e+10  255.20199    
      4900  -29.274456     -29.318062      0.043605765    145.71         5.8889029e+10  5.8852994e+10  251.07158    
      5000  -29.262921     -29.307424      0.044503557    148.71         5.8845331e+10  5.8780052e+10  238.3896     
      5100  -29.251383     -29.296784      0.045401349    151.71         5.8730207e+10  5.8619991e+10  214.32208    
      5200  -29.240581     -29.286881      0.046299141    154.71         5.8529067e+10  5.8356259e+10  177.37505    
      5300  -29.231338     -29.278535      0.047196933    157.71         5.8231557e+10  5.7981728e+10  129.63824    
      5400  -29.2244       -29.272495      0.048094725    160.71         5.783545e+10   5.7504658e+10  78.320218    
      5500  -29.220236     -29.269228      0.048992518    163.71         5.734924e+10   5.6948969e+10  34.221251    
      5600  -29.218882     -29.268773      0.04989031     166.71         5.6791455e+10  5.6346643e+10  6.9175951    
      5700  -29.219941     -29.270729      0.050788102    169.71         5.6186504e+10  5.5727327e+10  0.29716744   
      5800  -29.222711     -29.274397      0.051685894    172.71         5.5559255e+10  5.5112403e+10  12.070047    
      5900  -29.226384     -29.278968      0.052583686    175.71         5.4930986e+10  5.4515116e+10  36.620819    
      6000  -29.230194     -29.283676      0.053481478    178.71         5.4317798e+10  5.394343e+10   68.124786    
      6100  -29.233502     -29.287881      0.05437927     181.71         5.373093e+10   5.3402599e+10  102.15151    
      6200  -29.235817     -29.291094      0.055277063    184.71         5.317797e+10   5.2896659e+10  135.88236    
      6300  -29.236796     -29.29297       0.056174855    187.71         5.266419e+10   5.2429163e+10  167.68481    
      6400  -29.236229     -29.293302      0.057072647    190.71         5.2193678e+10  5.2003557e+10  196.5624     
      6500  -29.234036     -29.292006      0.057970439    193.71         5.1770207e+10  5.1623395e+10  221.67578    
      6600  -29.230262     -29.28913       0.058868231    196.71         5.1397868e+10  5.1292425e+10  241.95867    
      6700  -29.225101     -29.284867      0.059766023    199.71         5.1081526e+10  5.1014513e+10  255.81687    
      6800  -29.218918     -29.279582      0.060663816    202.71         5.0827088e+10  5.0793357e+10  260.95381    
      6900  -29.212279     -29.27384       0.061561608    205.71         5.0641515e+10  5.0632006e+10  254.493      
      7000  -29.20597      -29.26843       0.0624594      208.71         5.0532428e+10  5.0532428e+10  233.71509    
      7100  -29.200973     -29.264331      0.063357192    211.71         5.0507114e+10  5.0495687e+10  197.6792     
      7200  -29.198346     -29.262601      0.064254984    214.71         5.0570894e+10  5.0523214e+10  149.34022    
      7300  -29.199011     -29.264163      0.065152776    217.71         5.0725246e+10  5.061858e+10   96.508036    
      7400  -29.203489     -29.26954       0.066050568    220.71         5.0966567e+10  5.0787531e+10  49.67303     
      7500  -29.211725     -29.278674      0.066948361    223.71         5.1286493e+10  5.103478e+10   17.246635    
      7600  -29.223104     -29.29095       0.067846153    226.71         5.167383e+10   5.1359868e+10  1.9485991    
      7700  -29.236642     -29.305386      0.068743945    229.71         5.2117092e+10  5.1756034e+10  1.0837556    
      7800  -29.251244     -29.320885      0.069641737    232.71         5.2606457e+10  5.2212741e+10  9.4375813    
      7900  -29.265892     -29.336432      0.070539529    235.71         5.3134616e+10  5.2719209e+10  21.964752    
      8000  -29.279741     -29.351178      0.071437321    238.71         5.3696722e+10  5.3266678e+10  34.999087    
      8100  -29.292137     -29.364472      0.072335113    241.71         5.4289899e+10  5.3849048e+10  46.31642     
      8200  -29.3026       -29.375833      0.073232906    244.71         5.4912636e+10  5.4462542e+10  54.747327    
      8300  -29.310798     -29.384928      0.074130698    247.71         5.5564256e+10  5.510506e+10   59.766256    
      8400  -29.316514     -29.391542      0.07502849     250.71         5.6244467e+10  5.5775533e+10  61.201976    
      8500  -29.319632     -29.395559      0.075926282    253.71         5.6952997e+10  5.6473403e+10  59.079366    
      8600  -29.32013      -29.396954      0.076824074    256.71         5.7689238e+10  5.719821e+10   53.567555    
      8700  -29.318072     -29.395794      0.077721866    259.71         5.845187e+10   5.7949231e+10  45.014327    
      8800  -29.313622     -29.392241      0.078619658    262.71         5.923839e+10   5.8725125e+10  34.059265    
      8900  -29.307054     -29.386572      0.079517451    265.71         6.0044529e+10  5.9523495e+10  21.822776    
      9000  -29.298773     -29.379188      0.080415243    268.71         6.0863509e+10  6.0340317e+10  10.151211    
      9100  -29.289324     -29.370637      0.081313035    271.71         6.1685216e+10  6.1169112e+10  1.8420489    
      9200  -29.279397     -29.361608      0.082210827    274.71         6.2495436e+10  6.1999812e+10  0.66834686   
      9300  -29.269795     -29.352904      0.083108619    277.71         6.3275527e+10  6.2817393e+10  10.912705    
      9400  -29.261351     -29.345358      0.084006411    280.71         6.400305e+10   6.3600785e+10  36.169722    
      9500  -29.254801     -29.339705      0.084904204    283.71         6.4653796e+10  6.4323113e+10  77.605603    
      9600  -29.250616     -29.336418      0.085801996    286.71         6.520517e+10   6.4954574e+10  132.59334    
      9700  -29.248872     -29.335572      0.086699788    289.71         6.5640092e+10  6.5468097e+10  194.91905    
      9800  -29.249212     -29.33681       0.08759758     292.71         6.59499e+10    6.5845645e+10  256.81628    
      9900  -29.250911     -29.339406      0.088495372    295.71         6.6135085e+10  6.6081884e+10  311.59173    
     10000  -29.253024     -29.342417      0.089393164    298.71         6.6203807e+10  6.6183517e+10  355.23319    
     10043  -29.253759     -29.343588      0.089828702    300.16536      6.6201159e+10  6.6189815e+10  370.38327    
Loop time of 1.04131 on 4 procs for 10000 steps with 128 atoms

Performance: 829720.937 fs/day, 0.000 hours/fs, 9603.252 timesteps/s, 1.229 Matom-step/s
90.6% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.43097    | 0.51117    | 0.59532    |  10.4 | 49.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.40178    | 0.48688    | 0.56619    |  10.6 | 46.76
Output  | 0.0046624  | 0.0047434  | 0.0049664  |   0.2 |  0.46
Modify  | 0.0074002  | 0.007613   | 0.0078044  |   0.2 |  0.73
Other   |            | 0.0309     |            |       |  2.97

Nlocal:             32 ave          32 max          32 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:            928 ave         928 max         928 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:           2480 ave        2645 max        2315 min
Histogram: 2 0 0 0 0 0 0 0 0 2

Total # of neighbors = 9920
Ave neighs/atom = 77.5
Neighbor list builds = 0
Dangerous builds = 0
unfix		3

#compute         1 all property/atom spin eradius
#fix		1 all npt/eff temp 3000.0 3000.0 0.1 iso 1e7 1e7 1.0 drag 0.5
#dump		1 all custom 100 dump.file id type q c_1[1] c_1[2] x y z

#fix		1 all nve/eff

run 		10000
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes
   Step         TotEng         PotEng         KinEng          Temp          Press         v_press       c_regionT   
     10043  -29.253759     -29.343588      0.089828702    300.16536      6.6201159e+10  6.6189815e+10  370.38327    
     10100  -29.253759     -29.344838      0.091079452    304.34478      6.6176296e+10  6.6172538e+10  389.80019    
     10200  -29.253759     -29.345711      0.091951632    307.2592       6.6052925e+10  6.6052773e+10  409.04715    
     10300  -29.253759     -29.344222      0.09046268     302.28382      6.5835973e+10  6.5829924e+10  406.94188    
     10400  -29.253759     -29.339884      0.086124587    287.78795      6.5537696e+10  6.5519727e+10  382.65817    
     10500  -29.253759     -29.33263       0.078870586    263.54848      6.5173326e+10  6.5140691e+10  337.96709    
     10600  -29.253759     -29.32285       0.069091456    230.87122      6.476052e+10   6.4713236e+10  277.25232    
     10700  -29.253759     -29.311365      0.057605907    192.4919       6.4318542e+10  6.4258684e+10  207.17514    
     10800  -29.253759     -29.299325      0.045566125    152.26061      6.3867235e+10  6.379814e+10   136.00177    
     10900  -29.253759     -29.288069      0.034309769    114.64714      6.3425834e+10  6.3351345e+10  72.65992     
     11000  -29.253759     -29.278938      0.025178778    84.135657      6.3011735e+10  6.2935563e+10  25.640652    
     11100  -29.253759     -29.273091      0.01933168     64.597401      6.2639343e+10  6.2564598e+10  1.8969587    
     11200  -29.253759     -29.271337      0.01757805     58.737592      6.2319122e+10  6.224804e+10   5.9017765    
     11300  -29.253759     -29.27402       0.02026083     67.702184      6.2056961e+10  6.1990807e+10  39.010867    
     11400  -29.253759     -29.280964      0.02720461     90.905038      6.1853928e+10  6.1793041e+10  99.231156    
     11500  -29.253759     -29.291496      0.037737065    126.09956      6.1706426e+10  6.1650353e+10  181.43067    
     11600  -29.253759     -29.304538      0.050778773    169.67883      6.1606742e+10  6.1554398e+10  277.95525    
     11700  -29.253759     -29.318745      0.064985916    217.15243      6.1543891e+10  6.1493702e+10  379.55439    
     11800  -29.253759     -29.332682      0.078922995    263.72361      6.1504653e+10  6.1454647e+10  476.47604    
     11900  -29.253759     -29.344999      0.091239641    304.88006      6.1474696e+10  6.1422513e+10  559.5746     
     12000  -29.253759     -29.354586      0.10082711     336.91689      6.1439645e+10  6.1382484e+10  621.28769    
     12100  -29.253759     -29.360694      0.10693515     357.32707      6.1386022e+10  6.1320551e+10  656.36975    
     12200  -29.253759     -29.362996      0.10923714     365.01925      6.1301987e+10  6.1224243e+10  662.31507    
     12300  -29.253759     -29.361599      0.10783979     360.34996      6.1177837e+10  6.1083188e+10  639.45046    
     12400  -29.253759     -29.357         0.10324072     344.98202      6.1006282e+10  6.0889481e+10  590.72007    
     12500  -29.253759     -29.350003      0.096243698    321.60127      6.0782503e+10  6.0637874e+10  521.21754    
     12600  -29.253759     -29.341604      0.087845122    293.53717      6.0504033e+10  6.032581e+10   437.54122    
     12700  -29.253759     -29.332866      0.079107181    264.33907      6.017052e+10   5.995332e+10   347.0566     
     12800  -29.253759     -29.324792      0.071033241    237.35975      5.9783407e+10  5.9522812e+10  257.14865    
     12900  -29.253759     -29.318218      0.064459023    215.3918       5.9345591e+10  5.9038771e+10  174.53724    
     13000  -29.253759     -29.313729      0.059970255    200.39245      5.8861097e+10  5.8507403e+10  104.71393    
     13100  -29.253759     -29.311613      0.057853612    193.31962      5.8334792e+10  5.7936245e+10  51.540581    
     13200  -29.253759     -29.311843      0.05808372     194.08853      5.777218e+10   5.7333762e+10  17.031706    
     13300  -29.253759     -29.314104      0.060345047    201.64482      5.7179263e+10  5.6708972e+10  1.3240561    
     13400  -29.253759     -29.317843      0.064084089    214.13895      5.6562484e+10  5.6071106e+10  2.82093      
     13500  -29.253759     -29.322344      0.068584649    229.17771      5.5928737e+10  5.542933e+10   18.484961    
     13600  -29.253759     -29.326816      0.073057273    244.12312      5.528542e+10   5.4792545e+10  44.242832    
     13700  -29.253759     -29.330492      0.076733214    256.40639      5.4640519e+10  5.4169259e+10  75.458518    
     13800  -29.253759     -29.332712      0.07895342     263.82528      5.4002682e+10  5.3567542e+10  107.42845    
     13900  -29.253759     -29.333003      0.079244028    264.79635      5.3381274e+10  5.2995036e+10  135.85235    
     14000  -29.253759     -29.33113       0.077371384    258.53885      5.2786371e+10  5.2459011e+10  157.23725    
     14100  -29.253759     -29.327131      0.073371666    245.17367      5.2228695e+10  5.196645e+10   169.19917    
     14200  -29.253759     -29.321311      0.06755247     225.72865      5.1719461e+10  5.1524114e+10  170.63669    
     14300  -29.253759     -29.314225      0.060466227    202.04975      5.1270133e+10  5.1138601e+10  161.76275    
     14400  -29.253759     -29.306617      0.052857773    176.62587      5.089211e+10   5.0816349e+10  143.99448    
     14500  -29.253759     -29.29935       0.045590774    152.34297      5.059633e+10   5.0563589e+10  119.71531    
     14600  -29.253759     -29.293319      0.039559773    132.1902       5.0392837e+10  5.0386251e+10  91.93698     
     14700  -29.253759     -29.289355      0.035596197    118.94579      5.029032e+10   5.0289808e+10  63.900552    
     14800  -29.253759     -29.288137      0.034377629    114.8739       5.029568e+10   5.0279104e+10  38.66315     
     14900  -29.253759     -29.290109      0.036349691    121.46361      5.0413636e+10  5.0358148e+10  18.71998     
     15000  -29.253759     -29.295428      0.041669069    139.23847      5.0646422e+10  5.0529927e+10  5.7077538    
     15100  -29.253759     -29.303933      0.050174363    167.65917      5.099359e+10   5.079623e+10   0.22655448   
     15200  -29.253759     -29.315148      0.061388837    205.13268      5.1451944e+10  5.1157502e+10  1.802684     
     15300  -29.253759     -29.328315      0.074555888    249.13079      5.2015605e+10  5.1612742e+10  8.997261     
     15400  -29.253759     -29.342464      0.088704628    296.40923      5.2676201e+10  5.2159429e+10  19.646426    
     15500  -29.253759     -29.356499      0.10273965     343.30769      5.3423173e+10  5.2793473e+10  31.201748    
     15600  -29.253759     -29.369305      0.11554633     386.10162      5.4244166e+10  5.3509204e+10  41.12616     
     15700  -29.253759     -29.37986       0.1261011      421.37071      5.5125447e+10  5.429932e+10   47.293231    
     15800  -29.253759     -29.387334      0.13357524     446.34577      5.6052334e+10  5.5154866e+10  48.336756    
     15900  -29.253759     -29.39118       0.13742108     459.19674      5.7009617e+10  5.6065206e+10  43.903332    
     16000  -29.253759     -29.39119       0.13743084     459.22936      5.798194e+10   5.7018034e+10  34.771959    
     16100  -29.253759     -29.38752       0.13376082     446.96588      5.8954112e+10  5.7999411e+10  22.820321    
     16200  -29.253759     -29.380676      0.12691686     424.09659      5.9911355e+10  5.8993881e+10  10.835339    
     16300  -29.253759     -29.37146       0.11770099     393.30145      6.083948e+10   5.9984681e+10  2.1841693    
     16400  -29.253759     -29.360882      0.10712336     357.956        6.1725019e+10  6.095406e+10   0.37905177   
     16500  -29.253759     -29.350047      0.096287961    321.74918      6.255531e+10   6.1883732e+10  8.5837627    
     16600  -29.253759     -29.340023      0.086263871    288.25337      6.3318582e+10  6.2755451e+10  29.119377    
     16700  -29.253759     -29.331716      0.077957034    260.49582      6.4004055e+10  6.3551677e+10  63.031437    
     16800  -29.253759     -29.325757      0.071998194    240.58417      6.460208e+10   6.4256316e+10  109.77858    
     16900  -29.253759     -29.322421      0.06866219     229.43681      6.5104343e+10  6.4855474e+10  167.09379    
     17000  -29.253759     -29.32159       0.067830842    226.65884      6.5504142e+10  6.5338169e+10  231.05378    
     17100  -29.253759     -29.322766      0.06900694     230.58881      6.5796723e+10  6.5696949e+10  296.37046    
     17200  -29.253759     -29.325139      0.071380489    238.52009      6.5979662e+10  6.5928378e+10  356.89258    
     17300  -29.253759     -29.3277        0.073941262    247.07699      6.6053264e+10  6.6033329e+10  406.27733    
     17400  -29.253759     -29.329384      0.075624794    252.70257      6.6020907e+10  6.6017081e+10  438.765      
     17500  -29.253759     -29.329232      0.075473164    252.19589      6.5889298e+10  6.5889197e+10  449.9672     
     17600  -29.253759     -29.326547      0.072788435    243.22479      6.5668557e+10  6.566317e+10   437.56505    
     17700  -29.253759     -29.321015      0.067255999    224.73798      6.537209e+10   6.5355863e+10  401.81223    
     17800  -29.253759     -29.312777      0.059017856    197.20998      6.5016192e+10  6.4986737e+10  345.75083    
     17900  -29.253759     -29.302441      0.048681923    162.67214      6.461938e+10   6.4576898e+10  275.07707    
     18000  -29.253759     -29.291021      0.037262252    124.51296      6.4201459e+10  6.4148001e+10  197.63846    
     18100  -29.253759     -29.279814      0.026055453    87.065095      6.3782375e+10  6.3721066e+10  122.59764    
     18200  -29.253759     -29.270228      0.016469061    55.031873      6.3380961e+10  6.3315275e+10  59.354773    
     18300  -29.253759     -29.263585      0.009826229    32.834645      6.3013664e+10  6.2946844e+10  16.367993    
     18400  -29.253759     -29.260935      0.0071761426   23.9793        6.2693422e+10  6.2628079e+10  0.04021999   
     18500  -29.253759     -29.262899      0.0091396789   30.540517      6.2428791e+10  6.2366686e+10  13.840884    
     18600  -29.253759     -29.269574      0.01581463     52.84507       6.2223448e+10  6.2165441e+10  57.800802    
     18700  -29.253759     -29.280514      0.026755117    89.403044      6.2076104e+10  6.2022224e+10  128.46082    
     18800  -29.253759     -29.294786      0.041027472    137.09456      6.1980858e+10  6.1930427e+10  219.28144    
     18900  -29.253759     -29.311091      0.057332365    191.57786      6.1927902e+10  6.1879682e+10  321.44654    
     19000  -29.253759     -29.327932      0.074172828    247.85078      6.1904521e+10  6.1856811e+10  424.935      
     19100  -29.253759     -29.343801      0.090041852    300.87761      6.1896231e+10  6.1846902e+10  519.70032    
     19200  -29.253759     -29.357361      0.10360217     346.18982      6.1887942e+10  6.1834406e+10  596.79434    
     19300  -29.253759     -29.367593      0.11383425     380.38063      6.1865031e+10  6.1804149e+10  649.29447    
     19400  -29.253759     -29.373894      0.12013535     401.43594      6.1814231e+10  6.1742208e+10  672.93539    
     19500  -29.253759     -29.37612       0.12236075     408.87221      6.1724294e+10  6.1636603e+10  666.39687    
     19600  -29.253759     -29.374566      0.12080701     403.68034      6.1586396e+10  6.1477781e+10  631.24827    
     19700  -29.253759     -29.369903      0.11614425     388.09956      6.1394308e+10  6.1258917e+10  571.59167    
     19800  -29.253759     -29.363069      0.10931013     365.26317      6.1144351e+10  6.0976023e+10  493.47418    
     19900  -29.253759     -29.35514       0.10138144     338.76918      6.0835203e+10  6.0627905e+10  404.15587    
     20000  -29.253759     -29.347199      0.093439728    312.23172      6.0467587e+10  6.0215993e+10  311.32317    
     20043  -29.253759     -29.344026      0.090267282    301.63089      6.0292085e+10  6.002012e+10   272.18496    
Loop time of 1.02899 on 4 procs for 10000 steps with 128 atoms

Performance: 839654.865 fs/day, 0.000 hours/fs, 9718.228 timesteps/s, 1.244 Matom-step/s
91.0% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.42341    | 0.50618    | 0.59534    |  10.4 | 49.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.39233    | 0.48231    | 0.56438    |  10.7 | 46.87
Output  | 0.0047128  | 0.0048033  | 0.0050386  |   0.2 |  0.47
Modify  | 0.0052563  | 0.0055253  | 0.0058241  |   0.3 |  0.54
Other   |            | 0.03018    |            |       |  2.93

Nlocal:             32 ave          32 max          32 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:            928 ave         928 max         928 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:           2416 ave        2582 max        2250 min
Histogram: 2 0 0 0 0 0 0 0 0 2

Total # of neighbors = 9664
Ave neighs/atom = 75.5
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:02
